13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C26H25N5O2S — CID 1417924

IUPAC13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(Cc2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)cc1OC
InChIInChI=1S/C26H25N5O2S/c1-32-20-9-8-18(12-21(20)33-2)13-23-28-25-24-19-10-11-30(14-17-6-4-3-5-7-17)15-22(19)34-26(24)27-16-31(25)29-23/h3-9,12,16H,10-11,13-15H2,1-2H3
InChIKeyFKSNYNWVEUXXEP-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.51
Rot. Bonds6

About 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 1417924) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID1417924
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(Cc2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)cc1OC
InChIInChI=1S/C26H25N5O2S/c1-32-20-9-8-18(12-21(20)33-2)13-23-28-25-24-19-10-11-30(14-17-6-4-3-5-7-17)15-22(19)34-26(24)27-16-31(25)29-23/h3-9,12,16H,10-11,13-15H2,1-2H3
InChIKeyFKSNYNWVEUXXEP-UHFFFAOYSA-N
XLogP4.51
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

13-benzyl-4-(3,4-dimethoxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417762
4-benzyl-13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4896920
4,13-dibenzyl-7-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4892469
4-[(3,4-dimethoxyphenyl)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1388896
1-(3,4-dimethoxyphenyl)-N-[(13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]ethanimine
CID 3892507
11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11648613
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide
CID 12043617
1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one
CID 22452753
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide
CID 139756651
2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one
CID 22452714
4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2006669
2-(13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)aniline
CID 4870075

Frequently Asked Questions

What is the IUPAC name of 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 1417924) is 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)CN(Cc2ccccc2)CC5)cc1OC.
What is the InChIKey of 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is FKSNYNWVEUXXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-32-20-9-8-18(12-21(20)33-2)13-23-28-25-24-19-10-11-30(14-17-6-4-3-5-7-17)15-22(19)34-26(24)27-16-31(25)29-23/h3-9,12,16H,10-11,13-15H2,1-2H3.
What are the key properties of 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 471.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 1417924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).